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Tandem mass spectrometry of silver‐adducted ferrocenyl catalyst complexes
Author(s) -
Martha Cornelius T.,
van Zeist WillemJan,
Bickelhaupt F. Matthias,
Irth Hubertus,
Niessen Wilfried M. A.
Publication year - 2010
Publication title -
journal of mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 1076-5174
DOI - 10.1002/jms.1846
Subject(s) - chemistry , catalysis , fragmentation (computing) , denticity , combinatorial chemistry , ferrocene , mass spectrometry , tandem mass spectrometry , selectivity , electrophile , computational chemistry , organic chemistry , chromatography , metal , electrode , computer science , electrochemistry , operating system
Ferrocene is a popular template in material science due to its exceptional characteristics that offer the ability to optimize the selectivity and activity of catalysts by the addition of carefully selected substituents. In combinatorial catalyst development, the high susceptibility to electrophilic substitution reactions offers the opportunity for the rapid introduction of molecular diversity. Mass spectrometry (MS)‐based continuous‐flow systems can be applied to rapidly evaluate catalyst performance as well as to (provisionally) identify the introduced catalyst complexes. Herein, we describe the fragmentation characteristics of the [ferrocenyl bidentate + Ag] + catalyst complexes in dedicated (high‐resolution) MS n experiments. The investigation of the fragmentation patterns of a selected number of catalyst classes is accompanied with a density functional theory investigation of fragmentation intermediates in order to assess the viability of a selected fragmentation mechanism. Copyright © 2010 John Wiley & Sons, Ltd.